iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 102

Identifiers

  • Canonical SMILES: 
    CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC1CC1
  • IUPAC name: 
    (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(cyclopropylmethyl)pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C17H30N4O3/c1-10(2)14(20-15(22)11(3)18)17(24)21-8-4-5-13(21)16(23)19-9-12-6-7-12/h10-14H,4-9,18H2,1-3H3,(H,19,23)(H,20,22)/t11-,13-,14-/m0/s1
  • InChiKey: 
    AVVAGMSMAIELCX-UBHSHLNASA-N

External links


11151918
CHEMBL360545
9327026

External search

Bibliography (1)

Publication Name
Sun H, Nikolovska-Coleska Z, Chen J, Yang CY, Tomita Y, Pan H, Yoshioka Y, Krajewski K, Roller PP, Wang S. . Structure-based design, synthesis and biochemical testing of novel and potent Smac peptido-mimetics. Bioorganic & medicinal chemistry letters. 6c

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 5.36 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 338.23 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP -0.29
TPSA 104.53
RB 7
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15664859 6c XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.36
Ta Structure Name Drugbank ID
0.9167 Cyclo(prolylglycyl) DB04541
0.8776 acetylleucyl-leucyl-norleucinal DB07558
0.7667 Rapastinel DB11801
0.7667 Dusquetide DB11879
0.7551 Pramiracetam DB13247
0.7541 Larazotide DB05645
0.7500 Brivaracetam DB05541
0.7377 Verpacamide A DB04433
0.7258 NNZ-2591 DB15601
0.7143 Valrocemide DB06657
0.6984 Sinapultide DB11332
0.6970 Glypromate DB05633
0.6970 Trofinetide DB06045
0.6939 Etiracetam DB11868
0.6939 Levetiracetam DB01202